2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C50H50N10O2S2+2 — CID 59538295

IUPAC2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESCN(C)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(C)C)c5ccccc45)c4ccccc43)c3ccccc23)c2ccccc12
InChIInChI=1S/C50H48N10O2S2/c1-57(2)45-23-21-41(35-13-5-7-15-37(35)45)53-55-43-25-29-59(47-19-11-9-17-39(43)47)33-49(61)51-27-31-63-64-32-28-52-50(62)34-60-30-26-44(40-18-10-12-20-48(40)60)56-54-42-22-24-46(58(3)4)38-16-8-6-14-36(38)42/h5-26,29-30H,27-28,31-34H2,1-4H3/p+2
InChIKeyLHXFVJSYICAPRI-UHFFFAOYSA-P
MW887.15 g/mol
LogP10.15
Rot. Bonds17

About 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 59538295) has the molecular formula C50H50N10O2S2+2 and a molecular weight of 887.15 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
PubChem CID59538295
Molecular FormulaC50H50N10O2S2+2
Molecular Weight887.15 g/mol
Exact Mass886.35
IUPAC Name2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESCN(C)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(C)C)c5ccccc45)c4ccccc43)c3ccccc23)c2ccccc12
InChIInChI=1S/C50H48N10O2S2/c1-57(2)45-23-21-41(35-13-5-7-15-37(35)45)53-55-43-25-29-59(47-19-11-9-17-39(43)47)33-49(61)51-27-31-63-64-32-28-52-50(62)34-60-30-26-44(40-18-10-12-20-48(40)60)56-54-42-22-24-46(58(3)4)38-16-8-6-14-36(38)42/h5-26,29-30H,27-28,31-34H2,1-4H3/p+2
InChIKeyLHXFVJSYICAPRI-UHFFFAOYSA-P
XLogP10.15
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.15
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide with MolForge

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Related Compounds

N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]decanediamide
CID 9987730
N-[1-[10-(4-acetamidoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-yl]acetamide
CID 10078881
N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]hexanediamide
CID 10101320
N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]octanediamide
CID 10350044
N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]oxamide
CID 10372124
N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-6-yl]oxamide
CID 10394542
N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide
CID 15133388
N-{4-[acetyl(methyl)amino]phenyl}-2-[methyl(quinolin-5-ylmethyl)amino]acetamide
CID 50956889
N-[(E)-3-[4-[9-(azecin-3-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]pent-2-enyl]-2-(4-methylpiperazin-1-yl)acetamide;9-isoquinolin-4-yl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 144127557
2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)
CID 139247719
2-(2-methylpyridin-1-ium-1-yl)-N-[5-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]naphthalen-1-yl]acetamide
CID 3063976
2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[5-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]naphthalen-1-yl]acetamide
CID 24844717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The IUPAC name of 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 59538295) is 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is CN(C)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(C)C)c5ccccc45)c4ccccc43)c3ccccc23)c2ccccc12.
What is the InChIKey of 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The InChIKey is LHXFVJSYICAPRI-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H48N10O2S2/c1-57(2)45-23-21-41(35-13-5-7-15-37(35)45)53-55-43-25-29-59(47-19-11-9-17-39(43)47)33-49(61)51-27-31-63-64-32-28-52-50(62)34-60-30-26-44(40-18-10-12-20-48(40)60)56-54-42-22-24-46(58(3)4)38-16-8-6-14-36(38)42/h5-26,29-30H,27-28,31-34H2,1-4H3/p+2.
What are the key properties of 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 887.15 g/mol, XLogP of 10.15, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 59538295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).